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MMsINC code: MMs01729095

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

OC(=O)C(NC(=O)Cc1c2c([nH]c1)cccc2)C(C)C

InChI:

InChI=1/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2543 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -2.60897	SlogP: 1.93577	Reactive groups: 0

Topological Properties
Globularity: 0.0853187	Sterimol/B1: 2.3542	Sterimol/B2: 2.7949	Sterimol/B3: 4.89174
Sterimol/B4: 6.05927	Sterimol/L: 14.231

Surface and Volume Properties
Accessible surface: 508.17	Positive charged surface: 312.002	Negative charged surface: 192.447	Volume: 266.875
Hydrophobic surface: 319.726	Hydrophilic surface: 188.444

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01729096
IBS-ZINC00056772